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Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag

Cargnoni, Fausto and Mella, Massimo 2011. Solubility of Metal Atoms in Helium Droplets: Exploring the Effect of the Well Depth Using the Coinage Metals Cu and Ag. Journal of Physical Chemistry A 115 (25) , pp. 7141-7152. 10.1021/jp112408d

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We report a theoretical investigation of the solution properties of Cu and Ag atoms dissolved in He clusters. Employing our recent ab initio ground state pair potential for Me-He (Me = Ag, Cu), we simulated the species Me@He n (n = 2−100) by means of diffusion Monte Carlo (DMC) obtaining exact information on their energetics and the structural properties. In particular, we investigated the sensitivity of structural details on the well depth of the two interaction potentials. Whereas Ag structures the first He solvation layer similarly, to some extent, to a positive ion such as Na+, Cu appears to require the onset of a second solvation shell for a similar dense structure to be formed despite an interaction well of 28.4 μhartree. An additional signature of the different solution behavior between Ag and Cu appears also in the dependence of the energy required to evaporate a single He atom on the size of the MeHen clusters. The absorption spectrum for the 2P ← 2S excitation of the metals was also simulated employing the semi-classical Lax approximation to further characterize Me@Hen (n = 2−100) using novel accurate interaction potentials between He and the lowest 2P state of Ag and Cu in conjunction with the Diatomic-in-Molecules approach. The results indicated that Ag exciplexes should not form via a direct vertical excitation into an attractive region of the excited manifolds and that there is an interesting dependence of the shape of the Cu excitation bands on the local structure of the first solvation shell.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1089-5639
Last Modified: 19 Mar 2016 22:28

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